CID 5275344

(4s,5r)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-enone

Structural Information

Molecular Formula
C8H12O4
SMILES
C[C@]1(CC(=O)C=C([C@@H]1O)OC)O
InChI
InChI=1S/C8H12O4/c1-8(11)4-5(9)3-6(12-2)7(8)10/h3,7,10-11H,4H2,1-2H3/t7-,8+/m0/s1
InChIKey
WJKXLOGUCSSDAB-JGVFFNPUSA-N
Compound name
(4R,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

172.07356 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 132.3
[M+Na]+ 195.06278 141.1
[M-H]- 171.06628 134.1
[M+NH4]+ 190.10738 153.9
[M+K]+ 211.03672 140.0
[M+H-H2O]+ 155.07082 128.8
[M+HCOO]- 217.07176 152.4
[M+CH3COO]- 231.08741 174.3
[M+Na-2H]- 193.04823 137.6
[M]+ 172.07301 132.0
[M]- 172.07411 132.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.